bromine | 30680-77-4

• 分子结构分类: 无机化合物 - 均质非金属化合物 - 均相卤素
• 英文名称: bromine
• CAS: 30680-77-4
• 化学式: Br₂
• 分子量: 162.0
• InChiKey: GDTBXPJZTBHREO-ZDOIIHCHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  2
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

反应信息

• 作为反应物：
  描述：

  bromine 以 gaseous matrix 为溶剂， 生成 氢溴酸
  参考文献：
  名称：

  Laser determinations of ‘‘hot band’’ quantum yields: Br*(²P_1/2) formation in the continuum absorption of Br₂ at 510–550 nm

  摘要：

  Absolute quantum yields of Br* in the photodissociation of thermally excited vibrational levels of Br2 are measured by transient gain vs absorption probing of the Br*(2P1/2)–Br(2P3/2) transition at 2.7μm with an F-center laser. An etalon-narrowed pulsed dye laser with a linewidth of 0.04 cm−1 is used to excite continuum regions between the bound Br2(B–X) transitions of isotopic Br2(∼81% 81Br2) at selected wavelengths between 510 and 550 nm. The threshold wavelength for production of Br*+Br from v″=0, J″=0 is 510.7 nm. At 297 K the Br* yields vary from 85% at 510 nm to 12% at 550 nm. Absorption coefficient data measured with the laser together with the Br* quantum yields at both 297 and 373 K enable a direct determination of the B-state continuum absorption. The data are used to determine the individual contributions of the B 3Π(0+u), 1Π(1u) and A 3Π(1u) states to the continuum absorption in this spectral region. Good agreement is obtained between the measured B-state absorption coefficients and those calculated from the potentials of Le Roy et al., which were obtained by a fit to the total absorption data of Passchier et al. Deviations from Le Roy’s fit at very long wavelengths suggest an adjustment of the inner turning point of the B-state potential near the Br*+Br dissociation limit. The A-state continuum band has a peak absorption coefficient of ∼12ℓ mol−1 cm−1 at around 530 nm.

  DOI：

  10.1063/1.453109
• 作为产物：
  描述：

  sodium bromide 以 neat (no solvent) 为溶剂， 生成 bromine
  参考文献：
  名称：

  宾主相互作用对基质隔离的Br光谱和弛豫动力学效果2乙3 Π 0 + Ü，A 3 Π 1U，和A' 3 Π 2U

  摘要：

  使用500 nm的脉冲激光激发，获得了氩中基质分离的同位素纯Br 2的时间分辨荧光光谱，范围为600-1700 nm。BX进程的振动分配与先前的工作相矛盾，而已证实的AX和A'X进程的暂定分配已得到确认。的基质隔离BR中的潜在RKR 2 X 1 Σ +克被发现比气相更宽。观察到的进展的弗兰克-康登分布与相应的气相分布明显不同。理论上的弗兰克-康登分布可以通过增加激发态相对于电子基态的平衡核间间距来拟合所观察到的。通过将Lennard-Jones对势之和与Morse势相加，可以定性地再现矩阵效应。BX，AX和A'X的变化对氩气中的荧光强度贡献了0.085％，2.3％和97.6％，表明吸收态的有效电子振动弛豫。A态荧光由两个具有不同寿命的光谱可分辨成分组成。矩阵隔离的发射器的寿命为：B 3Π 0 + Ü，6.57±0.05微秒; 阿3 Π 1U，61±1和107±7微秒; 和A' 3

  DOI：

  10.1016/0301-0104(87)85108-x
• 作为试剂：
  描述：

  氟乙酸银 在 bromine 作用下， 反应 1.0h， 生成 [81-Br]bromofluoromethane
  参考文献：
  名称：

  The vibrational spectra and normal coordinates analysis of bromofluoromethane, CH 2 BrF

  摘要：

  The infrared gas-phase spectra of bromofluoromethane (CH2BrF) have been studied in the region below 6200 cm(-1) under conditions of medium resolution. All the fundamentals and many overtones, combination and hot bands have been assigned leading to an almost complete set of anharmonicity constants. Rotational analyses have been performed on the observed Q-branch features of over 10 bands. Enriched Br-79 and Br-81 samples were also employed to confirm vibrational assignment and supply further data. Analyses of Fermi resonance are made. The molecular structure was calculated ab initio at the Hartree-Fock (HF), the second-order Moller-Plesset (MP2) and the density functional theory (DFT) level with the 6-311++G(3df, 2pd) basis set. The ab initio force constants obtained from the vibrational analysis at B3LYP/6-311++G(3df, 2pd) level of theory were employed to fit the experimental data and an optimal harmonic force field was obtained for the CH2BrF molecule. (C) 2000 Elsevier Science B.V. All rights reserved.

  DOI：

  10.1016/s0022-2860(99)00251-3

文献信息

• Smedley John E.; Haugen, Harold K.; Leone, Stephen R., Journal of Chemical Physics, 1987, vol. 86, p. 6801 - 6812
  作者：Smedley John E.、Haugen, Harold K.、Leone, Stephen R.

  DOI：——

  日期：——
• The <i>B</i>(1/2 ²<i>P</i>_3/2)→<i>X</i>(1/2 ²Σ⁺) transition in XeBr
  作者：Jason O. Clevenger、Joel Tellinghuisen

  DOI：10.1063/1.469976

  日期：1995.12.8

  The B(1/2 2P3/2)→X(1/2 2Σ+) transition in XeBr is recorded at high resolution, using a CCD array detector to record spectra from Tesla discharge sources containing isotopically pure 136Xe with 81Br2 or 79Br2. The high signal/noise capabilities of the detector permit the measurement of discrete vibrational structure in this system, which has normally been treated as a purely bound–free transition. The assignments comprise 119 υ′–υ″ bands for 136Xe81Br and 86 for 136Xe79Br, spanning υ′=0–33 and υ″=0–16. The van der Waals ground state is analyzed through fits to the customary polynomials in (υ+1/2) and to near-dissociation expansions. Franck–Condon calculations are used to locate the X-state potential on the internuclear axis relative to the B state, which is modeled as a Rittner potential. The following fundamental spectroscopic constants (units cm−1, for 136Xe81Br) are obtained from the analysis: Te′=35 863.2, ωe′=135.72, ωexe′=0.32, ωe″=25.7, ωexe″=0.62. The ground state has a dissociation energy 𝒟e″=254±2 cm−1 and supports 24 bound vibrational levels.
• High-resolution spectroscopy with a CCD array detector
  作者：Jason O. Clevenger、Joel Tellinghuisen

  DOI：10.1016/0009-2614(94)01292-x

  日期：1994.12

  The B(1/2 P-2(3/2))-->X(1/2 (2) Sigma(+)) transition in XeBr is recorded at high resolution for the single isotopomer (XeBr)-Xe-136-Br-81, using a high-pressure tesla discharge source and a CCD array detector. The high signal/noise capabilities of the detector permit the first measurements of discrete vibrational structure in this system, which has previously been treated as a purely bound-free transition. The assignments comprise 115 upsilon'-upsilon'' bands spanning upsilon'=1-30 and upsilon''=0-15 and yield the following fundamental spectroscopic constants (units cm(-1)): T'(e)=35862.6, omega'(e)=135.80, omega(e)x'(e)=0.36, omega''(e)=25.7, omega(e)x''(e)=0.65, and D''(e)=252.